diethyl 2-but-3-ynyl-2-ethylpropanedioate

C13H20O4 — CID 103972995

IUPACdiethyl 2-but-3-ynyl-2-ethylpropanedioate
SMILESC#CCCC(CC)(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C13H20O4/c1-5-9-10-13(6-2,11(14)16-7-3)12(15)17-8-4/h1H,6-10H2,2-4H3
InChIKeyHWXMRLUNZRNWMV-UHFFFAOYSA-N
MW240.30 g/mol
LogP1.92
Rot. Bonds7

About diethyl 2-but-3-ynyl-2-ethylpropanedioate

diethyl 2-but-3-ynyl-2-ethylpropanedioate (PubChem CID 103972995) has the molecular formula C13H20O4 and a molecular weight of 240.30 g/mol. Its IUPAC name is diethyl 2-but-3-ynyl-2-ethylpropanedioate.

Molecular Properties

Compound Namediethyl 2-but-3-ynyl-2-ethylpropanedioate
PubChem CID103972995
Molecular FormulaC13H20O4
Molecular Weight240.30 g/mol
Exact Mass240.14
IUPAC Namediethyl 2-but-3-ynyl-2-ethylpropanedioate
SMILESC#CCCC(CC)(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C13H20O4/c1-5-9-10-13(6-2,11(14)16-7-3)12(15)17-8-4/h1H,6-10H2,2-4H3
InChIKeyHWXMRLUNZRNWMV-UHFFFAOYSA-N
XLogP1.92
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.30
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diethyl 2-but-3-ynyl-2-ethylpropanedioate?
The IUPAC name of diethyl 2-but-3-ynyl-2-ethylpropanedioate (CID 103972995) is diethyl 2-but-3-ynyl-2-ethylpropanedioate.
What is the SMILES notation for diethyl 2-but-3-ynyl-2-ethylpropanedioate?
The canonical SMILES for diethyl 2-but-3-ynyl-2-ethylpropanedioate is C#CCCC(CC)(C(=O)OCC)C(=O)OCC.
What is the InChIKey of diethyl 2-but-3-ynyl-2-ethylpropanedioate?
The InChIKey is HWXMRLUNZRNWMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O4/c1-5-9-10-13(6-2,11(14)16-7-3)12(15)17-8-4/h1H,6-10H2,2-4H3.
What are the key properties of diethyl 2-but-3-ynyl-2-ethylpropanedioate?
diethyl 2-but-3-ynyl-2-ethylpropanedioate has a molecular weight of 240.30 g/mol, XLogP of 1.92, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-but-3-ynyl-2-ethylpropanedioate is sourced from PubChem (CID 103972995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).